1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide

C14H10BrN5O — CID 60612707

IUPAC1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide
SMILESN#CCN(CC#N)C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H10BrN5O/c15-12-1-3-13(4-2-12)20-10-11(9-18-20)14(21)19(7-5-16)8-6-17/h1-4,9-10H,7-8H2
InChIKeySMKCYOKNTWGPTG-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide

1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide (PubChem CID 60612707) has the molecular formula C14H10BrN5O and a molecular weight of 344.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide
PubChem CID60612707
Molecular FormulaC14H10BrN5O
Molecular Weight344.17 g/mol
Exact Mass343.01
IUPAC Name1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide
SMILESN#CCN(CC#N)C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H10BrN5O/c15-12-1-3-13(4-2-12)20-10-11(9-18-20)14(21)19(7-5-16)8-6-17/h1-4,9-10H,7-8H2
InChIKeySMKCYOKNTWGPTG-UHFFFAOYSA-N
XLogP2.12
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid
CID 119190871
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
1-(4-bromophenyl)-N-ethyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 51124015
1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
CID 78888800
1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
CID 55771523
1-(4-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703
N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide
CID 55864684
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 55773919
1-(4-bromophenyl)-N-[(3-bromophenyl)methyl]pyrazole-4-carboxamide
CID 50772799
1-(4-bromophenyl)-N-cyclopropylpyrazole-4-carboxamide
CID 47242136
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 61022217

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide (CID 60612707) is 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide is N#CCN(CC#N)C(=O)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide?
The InChIKey is SMKCYOKNTWGPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O/c15-12-1-3-13(4-2-12)20-10-11(9-18-20)14(21)19(7-5-16)8-6-17/h1-4,9-10H,7-8H2.
What are the key properties of 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide?
1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide has a molecular weight of 344.17 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 60612707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).